4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(4-methylphenyl)methyl]benzamide

• ChemBase编号: 480619
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2ccc(cc2)C)C)cc1)C1CC1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C25H30N2O3/c1-18-3-5-19(6-4-18)17-26(2)24(28)20-9-11-22(12-10-20)30-23-13-15-27(16-14-23)25(29)21-7-8-21/h3-6,9-12,21,23H,7-8,13-17H2,1-2H3
• InChIKey: FRUWBSVJMJWSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(4-methylphenyl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(4-methylphenyl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-(4-methylbenzyl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -5.07

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3849578
• LogD (pH = 7.4): 3.3849583
• Log P: 3.3849583
• 摩尔折射率: 118.1683 cm^3
• 极化性: 45.198128 Å^3
• 极化表面积: 49.85 Å^2